PC-Compounds ::= {
{
id {
id cid 54639619
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
f,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36
},
aid2 {
27,
9,
11,
14,
48,
16,
17,
10,
17,
46,
16,
18,
47,
17,
20,
51,
10,
14,
37,
12,
38,
13,
15,
39,
13,
40,
41,
44,
45,
16,
42,
43,
19,
49,
50,
21,
22,
27,
28,
24,
52,
25,
53,
24,
25,
26,
54,
55,
29,
30,
31,
32,
56,
34,
57,
35,
58,
33,
59,
33,
60,
61,
36,
62,
36,
63,
64
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 14,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 12,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 15,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 775, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -125, 10, -2 },
{ 575, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 475, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 625, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -575, 10, -2 },
{ 725, 10, -2 },
{ 575, 10, -2 },
{ -625, 10, -2 },
{ -625, 10, -2 },
{ 775, 10, -2 },
{ 625, 10, -2 },
{ 725, 10, -2 },
{ -725, 10, -2 },
{ -725, 10, -2 },
{ -775, 10, -2 },
{ 244, 10, -2 },
{ 356, 10, -2 },
{ 94, 10, -2 },
{ 306, 10, -2 },
{ 144, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ 456, 10, -2 },
{ -156, 10, -2 },
{ 306, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 606, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 513, 10, -2 },
{ -594, 10, -2 },
{ -594, 10, -2 },
{ 837, 10, -2 },
{ 594, 10, -2 },
{ 756, 10, -2 },
{ -756, 10, -2 },
{ -756, 10, -2 },
{ -837, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
19,
19,
20,
20,
21,
22,
23,
23,
26,
26,
27,
28,
29,
30,
31,
32,
34,
35
},
aid2 {
14,
6,
15,
21,
22,
27,
28,
24,
25,
24,
25,
29,
30,
31,
32,
34,
35,
33,
33,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 736, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B39000000000000000000000000000000000000003060
C1000000000000015000001F00100800000C3CE1980E31C082C006008802255250008200002102
000888810864888B3436C0B1918770086EF602DBE8271080C00EC0000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,3R,6S)-3-[(2-fluorophenyl)carbamoylamino]-2-(hydrox
ymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,3R,6S)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hy
droxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,3R,6S)-3-[(2-fluorophenyl)carb
amoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-p
henylphenyl)methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,3R,6S)-3-[(2-fluorophenyl)carbamoylamino]-2-(hydrox
ymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,3R,6S)-3-[(2-fluorophenyl)carbamoylamino]-2-(hydrox
ymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,3R,6S)-3-[(2-fluorophenyl)carbamoylamino]-2-methylo
l-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylbenzyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-1
5-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-
15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CHMWYEVRTWMFCL-RCXJIHSJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.20638455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H28FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)CC3C=CC(C(O3)CO)NC(=O)NC4
=CC=CC=C4F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@H]3C=C[C@H]([C@@H](O3
)CO)NC(=O)NC4=CC=CC=C4F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 997, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.20638455"
}
},
count {
heavy-atom 36,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}